USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 hydrogens (66 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 DIV H2 : A 4 DIV N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DIV H : A 4 DIV N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 AIB C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 AIB C :(H bumps) USER MOD NoAdj-H: A 16 PHL H2 : A 16 PHL N : A 15 PRO C :(H bumps) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 82:sc= 0.757 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 PHL O : rot -87:sc= 0.107 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.663 -1.626 -0.859 1.00 0.00 C HETATM 2 O ACE A 0 -10.586 -1.664 -1.462 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.606 -2.829 -0.896 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.770 -3.194 0.118 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.559 -2.531 -1.333 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.162 -3.621 -1.499 1.00 0.00 H new ATOM 7 N TRP A 1 -12.062 -0.589 -0.104 1.00 0.00 N ATOM 8 CA TRP A 1 -11.200 0.609 0.150 1.00 0.00 C ATOM 9 C TRP A 1 -10.026 0.341 1.142 1.00 0.00 C ATOM 10 O TRP A 1 -8.915 0.812 0.888 1.00 0.00 O ATOM 11 CB TRP A 1 -12.013 1.839 0.639 1.00 0.00 C ATOM 12 CG TRP A 1 -13.096 2.365 -0.312 1.00 0.00 C ATOM 13 CD1 TRP A 1 -12.883 2.996 -1.558 1.00 0.00 C ATOM 14 CD2 TRP A 1 -14.465 2.384 -0.116 1.00 0.00 C ATOM 15 NE1 TRP A 1 -14.093 3.407 -2.148 1.00 0.00 N ATOM 16 CE2 TRP A 1 -15.060 3.023 -1.231 1.00 0.00 C ATOM 17 CE3 TRP A 1 -15.265 1.926 0.963 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -16.462 3.225 -1.270 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -16.645 2.130 0.899 1.00 0.00 C ATOM 20 CH2 TRP A 1 -17.233 2.771 -0.197 1.00 0.00 C ATOM 0 H TRP A 1 -12.975 -0.543 0.348 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.767 0.834 -0.825 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -12.487 1.580 1.586 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -11.315 2.651 0.843 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -11.910 3.145 -2.003 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -14.227 3.878 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.818 1.432 1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -16.925 3.719 -2.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -17.270 1.787 1.710 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -18.303 2.918 -0.214 1.00 0.00 H new ATOM 31 N ILE A 2 -10.250 -0.414 2.244 1.00 0.00 N ATOM 32 CA ILE A 2 -9.147 -0.915 3.121 1.00 0.00 C ATOM 33 C ILE A 2 -8.339 -2.096 2.478 1.00 0.00 C ATOM 34 O ILE A 2 -7.136 -2.165 2.734 1.00 0.00 O ATOM 35 CB ILE A 2 -9.619 -1.230 4.592 1.00 0.00 C ATOM 36 CG1 ILE A 2 -10.494 -0.119 5.269 1.00 0.00 C ATOM 37 CG2 ILE A 2 -8.441 -1.562 5.546 1.00 0.00 C ATOM 38 CD1 ILE A 2 -11.981 -0.495 5.378 1.00 0.00 C ATOM 0 H ILE A 2 -11.181 -0.693 2.553 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.446 -0.085 3.206 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.251 -2.107 4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.104 0.083 6.267 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.401 0.805 4.698 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.828 -1.770 6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.907 -2.437 5.174 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.759 -0.713 5.591 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.528 0.318 5.856 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.386 -0.669 4.381 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.084 -1.401 5.975 1.00 0.00 H new ATOM 50 N GLN A 3 -8.923 -2.983 1.638 1.00 0.00 N ATOM 51 CA GLN A 3 -8.129 -3.919 0.781 1.00 0.00 C ATOM 52 C GLN A 3 -7.107 -3.225 -0.168 1.00 0.00 C ATOM 53 O GLN A 3 -5.956 -3.670 -0.209 1.00 0.00 O ATOM 54 CB GLN A 3 -9.042 -4.869 -0.040 1.00 0.00 C ATOM 55 CG GLN A 3 -9.768 -5.982 0.750 1.00 0.00 C ATOM 56 CD GLN A 3 -8.829 -7.082 1.279 1.00 0.00 C ATOM 57 OE1 GLN A 3 -8.186 -7.800 0.513 1.00 0.00 O ATOM 58 NE2 GLN A 3 -8.728 -7.238 2.588 1.00 0.00 N ATOM 0 H GLN A 3 -9.933 -3.076 1.530 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.545 -4.499 1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.794 -4.265 -0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.436 -5.340 -0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.296 -5.532 1.591 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -10.521 -6.438 0.108 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.264 -6.639 3.216 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.114 -7.957 2.970 1.00 0.00 H new HETATM 67 N DIV A 4 -7.502 -2.152 -0.899 1.00 0.00 N HETATM 68 CA DIV A 4 -6.601 -1.288 -1.708 1.00 0.00 C HETATM 69 CB1 DIV A 4 -6.029 -2.134 -2.891 1.00 0.00 C HETATM 70 CG1 DIV A 4 -6.946 -2.646 -4.021 1.00 0.00 C HETATM 71 CB2 DIV A 4 -7.483 -0.130 -2.266 1.00 0.00 C HETATM 72 C DIV A 4 -5.458 -0.637 -0.828 1.00 0.00 C HETATM 73 O DIV A 4 -4.273 -0.757 -1.163 1.00 0.00 O HETATM 0 HG13 DIV A 4 -7.717 -3.291 -3.600 1.00 0.00 H new HETATM 0 HG12 DIV A 4 -7.415 -1.799 -4.521 1.00 0.00 H new HETATM 0 HG11 DIV A 4 -6.355 -3.211 -4.742 1.00 0.00 H new HETATM 0 HB23 DIV A 4 -8.281 -0.545 -2.882 1.00 0.00 H new HETATM 0 HB22 DIV A 4 -7.917 0.429 -1.437 1.00 0.00 H new HETATM 0 HB21 DIV A 4 -6.868 0.537 -2.870 1.00 0.00 H new HETATM 0 HB12 DIV A 4 -5.247 -1.537 -3.361 1.00 0.00 H new HETATM 0 HB11 DIV A 4 -5.544 -3.007 -2.454 1.00 0.00 H new ATOM 83 N ILE A 5 -5.785 0.008 0.323 1.00 0.00 N ATOM 84 CA ILE A 5 -4.763 0.520 1.289 1.00 0.00 C ATOM 85 C ILE A 5 -3.834 -0.568 1.945 1.00 0.00 C ATOM 86 O ILE A 5 -2.734 -0.225 2.382 1.00 0.00 O ATOM 87 CB ILE A 5 -5.419 1.546 2.295 1.00 0.00 C ATOM 88 CG1 ILE A 5 -4.564 2.845 2.385 1.00 0.00 C ATOM 89 CG2 ILE A 5 -5.737 0.989 3.708 1.00 0.00 C ATOM 90 CD1 ILE A 5 -5.192 4.039 3.122 1.00 0.00 C ATOM 0 H ILE A 5 -6.747 0.188 0.609 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.031 1.073 0.701 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.396 1.771 1.868 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.623 2.599 2.877 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.320 3.162 1.371 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.184 1.775 4.317 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.434 0.156 3.622 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.816 0.644 4.179 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.496 4.878 3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.117 4.329 2.623 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.409 3.757 4.152 1.00 0.00 H new ATOM 102 N THR A 6 -4.277 -1.841 2.010 1.00 0.00 N ATOM 103 CA THR A 6 -3.480 -2.991 2.509 1.00 0.00 C ATOM 104 C THR A 6 -2.491 -3.542 1.447 1.00 0.00 C ATOM 105 O THR A 6 -1.323 -3.701 1.801 1.00 0.00 O ATOM 106 CB THR A 6 -4.433 -4.050 3.146 1.00 0.00 C ATOM 107 OG1 THR A 6 -5.103 -3.467 4.260 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.770 -5.340 3.661 1.00 0.00 C ATOM 0 H THR A 6 -5.216 -2.108 1.713 1.00 0.00 H new ATOM 0 HA THR A 6 -2.816 -2.654 3.305 1.00 0.00 H new ATOM 0 HB THR A 6 -5.093 -4.338 2.328 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.872 -2.948 3.944 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.531 -5.998 4.081 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.268 -5.846 2.836 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.040 -5.091 4.432 1.00 0.00 H new HETATM 116 N AIB A 7 -2.899 -3.806 0.182 1.00 0.00 N HETATM 117 CA AIB A 7 -1.952 -4.121 -0.949 1.00 0.00 C HETATM 118 C AIB A 7 -0.835 -3.026 -1.196 1.00 0.00 C HETATM 119 O AIB A 7 0.329 -3.336 -1.474 1.00 0.00 O HETATM 120 CB1 AIB A 7 -2.819 -4.207 -2.232 1.00 0.00 C HETATM 121 CB2 AIB A 7 -1.334 -5.536 -0.731 1.00 0.00 C HETATM 0 H AIB A 7 -3.880 -3.810 -0.096 1.00 0.00 H new HETATM 0 HB11 AIB A 7 -2.182 -4.434 -3.087 1.00 0.00 H new HETATM 0 HB12 AIB A 7 -3.564 -4.994 -2.115 1.00 0.00 H new HETATM 0 HB13 AIB A 7 -3.321 -3.254 -2.397 1.00 0.00 H new HETATM 0 HB21 AIB A 7 -0.650 -5.764 -1.548 1.00 0.00 H new HETATM 0 HB22 AIB A 7 -0.790 -5.554 0.213 1.00 0.00 H new HETATM 0 HB23 AIB A 7 -2.130 -6.281 -0.706 1.00 0.00 H new ATOM 129 N LEU A 8 -1.210 -1.737 -1.086 1.00 0.00 N ATOM 130 CA LEU A 8 -0.287 -0.577 -1.194 1.00 0.00 C ATOM 131 C LEU A 8 0.488 -0.197 0.112 1.00 0.00 C ATOM 132 O LEU A 8 1.447 0.575 -0.004 1.00 0.00 O ATOM 133 CB LEU A 8 -1.108 0.604 -1.785 1.00 0.00 C ATOM 134 CG LEU A 8 -1.428 0.486 -3.309 1.00 0.00 C ATOM 135 CD1 LEU A 8 -2.749 1.175 -3.700 1.00 0.00 C ATOM 136 CD2 LEU A 8 -0.266 1.018 -4.172 1.00 0.00 C ATOM 0 H LEU A 8 -2.177 -1.462 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 0.534 -0.855 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.047 0.685 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.559 1.530 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.552 -0.578 -3.508 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.917 1.059 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.573 0.719 -3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.693 2.235 -3.454 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.522 0.921 -5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.089 2.067 -3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.636 0.442 -3.963 1.00 0.00 H new HETATM 148 N AIB A 9 0.139 -0.730 1.318 1.00 0.00 N HETATM 149 CA AIB A 9 0.936 -0.581 2.583 1.00 0.00 C HETATM 150 C AIB A 9 2.422 -1.134 2.427 1.00 0.00 C HETATM 151 O AIB A 9 3.342 -0.344 2.660 1.00 0.00 O HETATM 152 CB1 AIB A 9 0.187 -1.334 3.720 1.00 0.00 C HETATM 153 CB2 AIB A 9 0.892 0.922 3.019 1.00 0.00 C HETATM 0 H AIB A 9 -0.710 -1.281 1.446 1.00 0.00 H new HETATM 0 HB11 AIB A 9 0.748 -1.240 4.650 1.00 0.00 H new HETATM 0 HB12 AIB A 9 -0.806 -0.903 3.850 1.00 0.00 H new HETATM 0 HB13 AIB A 9 0.093 -2.388 3.458 1.00 0.00 H new HETATM 0 HB21 AIB A 9 1.466 1.052 3.937 1.00 0.00 H new HETATM 0 HB22 AIB A 9 1.322 1.542 2.232 1.00 0.00 H new HETATM 0 HB23 AIB A 9 -0.142 1.221 3.192 1.00 0.00 H new HETATM 161 N HYP A 10 2.756 -2.394 1.980 1.00 0.00 N HETATM 162 CA HYP A 10 4.136 -2.781 1.567 1.00 0.00 C HETATM 163 C HYP A 10 4.736 -2.113 0.279 1.00 0.00 C HETATM 164 O HYP A 10 5.939 -2.285 0.050 1.00 0.00 O HETATM 165 CB HYP A 10 4.031 -4.315 1.440 1.00 0.00 C HETATM 166 CG HYP A 10 2.583 -4.572 1.031 1.00 0.00 C HETATM 167 CD HYP A 10 1.809 -3.509 1.808 1.00 0.00 C HETATM 168 OD1 HYP A 10 2.140 -5.877 1.379 1.00 0.00 O HETATM 0 HD23 HYP A 10 1.472 -3.892 2.771 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.920 -3.191 1.263 1.00 0.00 H new HETATM 0 HG HYP A 10 2.445 -4.515 -0.049 1.00 0.00 H new HETATM 0 HD1 HYP A 10 1.208 -5.992 1.098 1.00 0.00 H new HETATM 0 HB3 HYP A 10 4.727 -4.699 0.694 1.00 0.00 H new HETATM 0 HB2 HYP A 10 4.270 -4.808 2.383 1.00 0.00 H new HETATM 0 HA HYP A 10 4.854 -2.418 2.302 1.00 0.00 H new ATOM 176 N GLN A 11 3.970 -1.312 -0.502 1.00 0.00 N ATOM 177 CA GLN A 11 4.528 -0.424 -1.562 1.00 0.00 C ATOM 178 C GLN A 11 4.800 1.054 -1.133 1.00 0.00 C ATOM 179 O GLN A 11 5.095 1.862 -2.014 1.00 0.00 O ATOM 180 CB GLN A 11 3.624 -0.464 -2.825 1.00 0.00 C ATOM 181 CG GLN A 11 3.320 -1.865 -3.393 1.00 0.00 C ATOM 182 CD GLN A 11 2.650 -1.833 -4.777 1.00 0.00 C ATOM 183 OE1 GLN A 11 3.201 -1.318 -5.750 1.00 0.00 O ATOM 184 NE2 GLN A 11 1.459 -2.384 -4.915 1.00 0.00 N ATOM 0 H GLN A 11 2.955 -1.260 -0.419 1.00 0.00 H new ATOM 0 HA GLN A 11 5.515 -0.833 -1.780 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.678 0.023 -2.587 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.099 0.128 -3.607 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.249 -2.430 -3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.673 -2.398 -2.697 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.999 -2.812 -4.112 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.999 -2.382 -5.825 1.00 0.00 H new HETATM 193 N AIB A 12 4.773 1.395 0.179 1.00 0.00 N HETATM 194 CA AIB A 12 5.570 2.497 0.814 1.00 0.00 C HETATM 195 C AIB A 12 7.071 1.977 1.041 1.00 0.00 C HETATM 196 O AIB A 12 7.988 2.539 0.419 1.00 0.00 O HETATM 197 CB1 AIB A 12 4.807 2.876 2.124 1.00 0.00 C HETATM 198 CB2 AIB A 12 5.519 3.825 0.002 1.00 0.00 C HETATM 0 H AIB A 12 4.183 0.904 0.851 1.00 0.00 H new HETATM 0 HB11 AIB A 12 5.339 3.678 2.636 1.00 0.00 H new HETATM 0 HB12 AIB A 12 3.800 3.210 1.875 1.00 0.00 H new HETATM 0 HB13 AIB A 12 4.749 2.005 2.776 1.00 0.00 H new HETATM 0 HB21 AIB A 12 6.113 4.585 0.510 1.00 0.00 H new HETATM 0 HB22 AIB A 12 5.922 3.657 -0.997 1.00 0.00 H new HETATM 0 HB23 AIB A 12 4.486 4.164 -0.076 1.00 0.00 H new HETATM 206 N HYP A 13 7.421 0.904 1.833 1.00 0.00 N HETATM 207 CA HYP A 13 8.816 0.422 1.996 1.00 0.00 C HETATM 208 C HYP A 13 9.532 -0.204 0.763 1.00 0.00 C HETATM 209 O HYP A 13 10.736 0.031 0.637 1.00 0.00 O HETATM 210 CB HYP A 13 8.757 -0.564 3.180 1.00 0.00 C HETATM 211 CG HYP A 13 7.286 -0.909 3.423 1.00 0.00 C HETATM 212 CD HYP A 13 6.473 0.090 2.602 1.00 0.00 C HETATM 213 OD1 HYP A 13 6.970 -0.803 4.807 1.00 0.00 O HETATM 0 HD23 HYP A 13 5.868 0.720 3.254 1.00 0.00 H new HETATM 0 HD22 HYP A 13 5.786 -0.431 1.935 1.00 0.00 H new HETATM 0 HG HYP A 13 7.064 -1.934 3.127 1.00 0.00 H new HETATM 0 HD1 HYP A 13 6.026 -1.025 4.945 1.00 0.00 H new HETATM 0 HB3 HYP A 13 9.330 -1.464 2.957 1.00 0.00 H new HETATM 0 HB2 HYP A 13 9.198 -0.118 4.072 1.00 0.00 H new HETATM 0 HA HYP A 13 9.447 1.296 2.159 1.00 0.00 H new HETATM 221 N AIB A 14 8.857 -1.002 -0.109 1.00 0.00 N HETATM 222 CA AIB A 14 9.476 -1.627 -1.324 1.00 0.00 C HETATM 223 C AIB A 14 10.128 -0.572 -2.317 1.00 0.00 C HETATM 224 O AIB A 14 11.283 -0.784 -2.712 1.00 0.00 O HETATM 225 CB1 AIB A 14 8.385 -2.460 -2.049 1.00 0.00 C HETATM 226 CB2 AIB A 14 10.529 -2.671 -0.843 1.00 0.00 C HETATM 0 H AIB A 14 7.870 -1.233 0.005 1.00 0.00 H new HETATM 0 HB11 AIB A 14 8.813 -2.925 -2.937 1.00 0.00 H new HETATM 0 HB12 AIB A 14 8.012 -3.234 -1.378 1.00 0.00 H new HETATM 0 HB13 AIB A 14 7.563 -1.807 -2.341 1.00 0.00 H new HETATM 0 HB21 AIB A 14 10.996 -3.142 -1.708 1.00 0.00 H new HETATM 0 HB22 AIB A 14 11.292 -2.170 -0.247 1.00 0.00 H new HETATM 0 HB23 AIB A 14 10.037 -3.432 -0.237 1.00 0.00 H new ATOM 234 N PRO A 15 9.526 0.599 -2.704 1.00 0.00 N ATOM 235 CA PRO A 15 10.287 1.743 -3.269 1.00 0.00 C ATOM 236 C PRO A 15 11.199 2.554 -2.303 1.00 0.00 C ATOM 237 O PRO A 15 12.195 3.109 -2.777 1.00 0.00 O ATOM 238 CB PRO A 15 9.196 2.596 -3.939 1.00 0.00 C ATOM 239 CG PRO A 15 7.904 2.287 -3.184 1.00 0.00 C ATOM 240 CD PRO A 15 8.102 0.922 -2.514 1.00 0.00 C ATOM 0 HA PRO A 15 11.053 1.375 -3.951 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.439 3.657 -3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.100 2.348 -4.996 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.696 3.057 -2.441 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.053 2.264 -3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.846 0.963 -1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.463 0.165 -2.968 1.00 0.00 H new HETATM 248 N PHL A 16 10.853 2.665 -1.007 1.00 0.00 N HETATM 249 CA PHL A 16 11.474 3.676 -0.108 1.00 0.00 C HETATM 250 C PHL A 16 11.998 3.046 1.198 1.00 0.00 C HETATM 251 O PHL A 16 13.021 2.092 0.940 1.00 0.00 O HETATM 252 CB PHL A 16 10.454 4.810 0.181 1.00 0.00 C HETATM 253 CG PHL A 16 9.973 5.633 -1.038 1.00 0.00 C HETATM 254 CD1 PHL A 16 10.897 6.267 -1.875 1.00 0.00 C HETATM 255 CD2 PHL A 16 8.611 5.700 -1.349 1.00 0.00 C HETATM 256 CE1 PHL A 16 10.467 6.943 -3.014 1.00 0.00 C HETATM 257 CE2 PHL A 16 8.181 6.382 -2.485 1.00 0.00 C HETATM 258 CZ PHL A 16 9.110 7.004 -3.315 1.00 0.00 C HETATM 0 HZ PHL A 16 8.773 7.540 -4.202 1.00 0.00 H new HETATM 0 HO PHL A 16 12.616 1.217 0.764 1.00 0.00 H new HETATM 0 HE2 PHL A 16 7.119 6.429 -2.724 1.00 0.00 H new HETATM 0 HE1 PHL A 16 11.193 7.424 -3.669 1.00 0.00 H new HETATM 0 HD2 PHL A 16 7.882 5.216 -0.699 1.00 0.00 H new HETATM 0 HD1 PHL A 16 11.960 6.232 -1.634 1.00 0.00 H new HETATM 0 HC2 PHL A 16 12.384 3.828 1.852 1.00 0.00 H new HETATM 0 HC1 PHL A 16 11.175 2.565 1.728 1.00 0.00 H new HETATM 0 HB3 PHL A 16 9.580 4.369 0.661 1.00 0.00 H new HETATM 0 HB2 PHL A 16 10.901 5.496 0.901 1.00 0.00 H new HETATM 0 HA PHL A 16 12.342 4.098 -0.615 1.00 0.00 H new HETATM 0 H PHL A 16 10.815 1.686 -0.724 1.00 0.00 H new TER 271 PHL A 16